3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
-1.0539 0.6140 -1.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 1.2487 1.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4809 2.4530 -0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 2.8632 -0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6404 -2.8614 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 -5.5029 0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6772 -3.3087 -0.9164 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9027 4.0487 0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -2.0523 -0.5628 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9298 3.4652 -0.9093 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9078 -0.8397 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 2.9032 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 -1.0095 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 -2.3860 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8997 -3.4961 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 -2.1675 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 3.2248 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3274 4.1145 1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 4.9319 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 2.4680 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 0.4652 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 2.0788 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3241 1.5162 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1448 0.1099 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 2.6629 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 -3.0587 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 1.5720 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5664 1.7994 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 1.0403 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6251 1.3925 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -2.5042 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1348 -4.4360 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 0.7319 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4165 -0.0097 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3615 -3.3157 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 -1.5928 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 -5.2449 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2568 -0.5818 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 -1.3242 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 -4.6877 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7996 1.5948 3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7467 3.0807 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 -1.9088 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 4.2906 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6891 -2.4188 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3964 -2.5703 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -3.5589 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3512 -4.4577 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 -2.5067 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 -1.1811 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0584 -4.1063 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 4.8020 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9269 3.4822 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6909 5.7207 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0058 5.4279 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 2.8441 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 2.4589 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6055 4.5725 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 1.8441 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2197 -0.0253 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 2.9310 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 -1.4305 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0942 -4.8887 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6473 1.5115 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 0.1968 -3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8997 -6.3121 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 -0.8001 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 -2.1176 -2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 2.8702 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 2.6646 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 1.2509 3.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 1.0632 3.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2301 2.3772 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4246 3.9207 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8230 3.4633 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -6.4170 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 28 1 0 0 0 0
2 41 1 0 0 0 0
3 30 1 0 0 0 0
3 42 1 0 0 0 0
4 27 1 0 0 0 0
4 69 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 40 1 0 0 0 0
6 76 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 51 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 58 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 21 2 0 0 0 0
12 17 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
13 24 2 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 26 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 25 2 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 29 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 59 1 0 0 0 0
23 28 2 0 0 0 0
24 30 1 0 0 0 0
24 60 1 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 30 2 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
31 35 1 0 0 0 0
31 62 1 0 0 0 0
32 37 2 0 0 0 0
32 63 1 0 0 0 0
33 38 1 0 0 0 0
33 64 1 0 0 0 0
34 39 2 0 0 0 0
34 65 1 0 0 0 0
35 40 2 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 40 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,14R)-20,25-dimethoxy-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol
4.2 InChl
InChI=1S/C34H34N2O6/c1-39-29-16-21-9-11-35-25-13-19-3-6-23(7-4-19)41-28-15-20(5-8-27(28)37)14-26-32-22(10-12-36-26)17-31(40-2)33(38)34(32)42-30(29)18-24(21)25/h3-8,15-18,25-26,35-38H,9-14H2,1-2H3/t25-,26+/m0/s1
4.3 InChlKey
XLTWCUYOTYAHOX-IZZNHLLZSA-N
4.4 Canonical SMILES
COC1=C2C=C3[C@H](CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O2)C(=C(C=C7CCN6)OC)O)O)NCCC3=C1
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
